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When calculating the optical absorption spectra of molecular crystals fromfirst principles, the influence of the crystalline environment on theexcitations is of significant importance. For such systems, however, methods todescribe the excitations accurately can be computationally prohibitive due tothe relatively large system sizes involved. In this work, we demonstrate amethod that allows optical absorption spectra to be computed both efficientlyand at high accuracy. Our approach is based on the spectral warping methodsuccessfully applied to molecules in solvent. It involves calculating theabsorption spectrum of a supercell of the full molecular crystal usingsemi-local TDDFT, before warping the spectrum using a transformation derivedfrom smaller-scale semi-local and hybrid TDDFT calculations on isolated dimers.We demonstrate the power of this method on three polymorphs of the well knowncolour polymorphic compound ROY, and find that it outperforms both small-scalehybrid TDDFT dimer calculations and large-scale semi-local TDDFT supercellcalculations, when compared to experiment.

Accurate and efficient computation of optical absorption spectra of molecular crystals: the case of the polymorphs of ROY